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Search for "internuclear distances" in Full Text gives 5 result(s) in Beilstein Journal of Organic Chemistry.
Dynamics and interactions of ibuprofen in cyclodextrin nanosponges by solid-state NMR spectroscopy
Beilstein J. Org. Chem. 2017, 13, 182–194, doi:10.3762/bjoc.13.21
- nuclei and B1 is the so-called spin-lock field generated by the spectrometer acquisition hardware. The efficiency of the CP process strongly depends on the structural and dynamic properties of the system, in particular molecular conformational changes, rotational dynamics and internuclear distances in
Polydisperse methyl β-cyclodextrin–epichlorohydrin polymers: variable contact time 13C CP-MAS solid-state NMR characterization
Beilstein J. Org. Chem. 2015, 11, 2785–2794, doi:10.3762/bjoc.11.299
- of the dilute spin (13C) is achieved. The efficiency of CP depends on structural and dynamic factors, related to the sample under investigation. In particular, the internuclear distances and the dynamics of the functional groups are factors affecting the process. Thus, CP provides both structural
Structure elucidation of β-cyclodextrin–xylazine complex by a combination of quantitative 1H–1H ROESY and molecular dynamics studies
Beilstein J. Org. Chem. 2013, 9, 1917–1924, doi:10.3762/bjoc.9.226
- , although only time-averaged structural information can be extracted in NMR time scale. Nuclear Overhauser Enhancement (NOE) experiments, which depend on internuclear distances, are used to identify the part of guest that is involved in complexation and to determine the position of the guest inside the CD
- ROESY peak intensities depend on the internuclear distances but are affected by several other factors and this is why the quantitative use of ROESY is generally avoided. Still there are numerous examples [22][23][24] where highly accurate structural information has been deduced by quantitative analysis
- of ROESY data. Macura and coworkers [25] and others [26] have shown that employing relative rather than absolute NOE intensities from within a given experiment can be used to calculate internuclear distances and vice versa with high accuracy using following equation, where I1 and I2 are intensities
Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule
Beilstein J. Org. Chem. 2011, 7, 145–150, doi:10.3762/bjoc.7.20
- molecules to within a few percent of their ensemble-averaged values, hence reducing the demand for additional restraints in such dynamic analyses. Keywords: conformation; internuclear distances; NMR spectroscopy; NOE; Introduction Information obtained from Nuclear Overhauser Effect (NOE) experiments in
- experiment, the ratio of intensities of a pair of NOE signals, ηI1S:ηI2S, within that experiment can thus be assumed to be proportional to the ratio of their internuclear distances (Equation 3). Thus, by comparing ηI1S and ηI2S within the same selective inversion experiment, we only need to know one distance
- -averaged internuclear distances, rNOE, by applying the r−6 analysis vide supra. Where the same ensemble-averaged interproton distance was measured by two NOE experiments, e.g., H3–H6, H6–H3 (where the labels in italics are the inverted proton respectively) the experimental distance, H3–H6, was taken as the
Reversible intramolecular photocycloaddition of a bis(9-anthrylbutadienyl)paracyclophane – an inverse photochromic system. (Photoactive cyclophanes 5)
Beilstein J. Org. Chem. 2009, 5, No. 20, doi:10.3762/bjoc.5.20
- -bis[(1E,3E)-4-(9-anthracenyl)-buta-1,3-dienyl][2.2]paracyclophane (2). Molecular structure of 2 in the crystal. Radii are arbitrary; only selected H atoms are shown. Projection of the molecular structure of 2 exhibiting the closest internuclear distances (distances in Å). Electronic absorption spectra
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